(2H4)pyrazine-1,4-diium-1,4-bis(olate)

• ChemBase编号: 177120
• 分子式: C4H4N2O2
• 平均质量: 112.08676
• 单一同位素质量: 112.02727738
• SMILES: c1[n+](cc[n+](c1)[O-])[O-]
• Canonical SMILES: [O-][n+]1cc[n+](cc1)[O-]
• InChI: InChI=1S/C4H4N2O2/c7-5-1-2-6(8)4-3-5/h1-4H
• InChIKey: SXTKIFFXFIDYJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (^2H₄)pyrazine-1,4-diium-1,4-bis(olate)
• IUPAC传统名: (^2H₄)pyrazine-1,4-diium-1,4-bis(olate)
• 别名: Pyrazine N,N'-Dioxide-d4; Pyrazine Di-N-oxide-d4; Pyrazine Dioxide-d4; Pyrazine 1,4-Dioxide-d4

登记号

• PubChem SID: 164233030
• PubChem CID: 71751880

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -2.982413
• LogD (pH = 7.4): -2.9824128
• Log P: -2.9824128
• 摩尔折射率: 29.1232 cm^3
• 极化性: 9.622745 Å^3
• 极化表面积: 50.92 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Dimethylformamide; DMSO; Water
• 外观: Light Green Solid